tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate

C21H30N4O5 — CID 67598350

IUPACtert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C21H30N4O5/c1-21(2,3)30-20(27)16-8-10-23(11-9-16)24-14-12-22(13-15-24)19(26)17-6-4-5-7-18(17)25(28)29/h4-7,16H,8-15H2,1-3H3
InChIKeyHWFQQBFLUWFHPU-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate

tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate (PubChem CID 67598350) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate
PubChem CID67598350
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Nametert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C21H30N4O5/c1-21(2,3)30-20(27)16-8-10-23(11-9-16)24-14-12-22(13-15-24)19(26)17-6-4-5-7-18(17)25(28)29/h4-7,16H,8-15H2,1-3H3
InChIKeyHWFQQBFLUWFHPU-UHFFFAOYSA-N
XLogP2.32
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-[4-(3-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate
CID 140984728
tert-butyl 2-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-1-carboxylate
CID 67762590
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 171061967
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 90585114
1-(2-nitrobenzoyl)piperidin-4-one
CID 24694101
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate (CID 67598350) is tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate?
The InChIKey is HWFQQBFLUWFHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-21(2,3)30-20(27)16-8-10-23(11-9-16)24-14-12-22(13-15-24)19(26)17-6-4-5-7-18(17)25(28)29/h4-7,16H,8-15H2,1-3H3.
What are the key properties of tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate?
tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-(2-nitrobenzoyl)piperazin-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 67598350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).